!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-memory-leak !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model has no memory leaks. This is tested using the Valgrind memory debugging tool (http://valgrind.org) by performing a series of energy and force calculations on a randomly distorted face-centered cubic (FCC) cube base structure for both non-periodic and periodic boundary conditions. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor and Daniel S. Karls ----------------------------------------------------------------------------------------------------- Results for KIM Model : MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_001 Supported species : Al Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 81.72794706389229 Forces: 1 -4.14383675e+00 -9.14143528e+00 -9.45256607e+00 2 -4.45266030e+00 6.28396490e+00 -9.56192445e+00 3 4.38365981e+00 -1.65623401e+01 -7.07411920e+00 4 -1.04069668e+01 6.74890862e+00 3.14907809e+00 5 -1.75363359e+00 -1.53625024e+01 -3.97830392e+00 6 1.03081229e+01 5.44449440e+00 -1.06311084e+01 7 5.74578330e+00 -2.49827755e+01 -1.74281722e+01 8 -9.58145013e+00 -8.82057408e+00 -2.35460528e+00 9 -9.50698550e+00 -7.47403510e+00 -1.52537789e+01 10 -8.15833036e+00 2.22153308e+01 -2.78277051e+01 11 -6.00347597e+00 -1.83447696e+01 2.37122987e+00 12 -1.21482154e+01 1.60139301e+01 2.28443951e+00 13 -2.23420773e+00 -7.32803992e+00 -3.22320619e+01 14 7.71531859e+00 1.04174293e+01 -7.25562347e+00 15 2.95497635e+01 -6.47554880e+00 5.09154657e+00 16 1.32094636e+01 2.12288592e+01 1.27994166e+01 17 -1.50968474e+01 -8.69393617e+00 -3.78681609e+00 18 4.42846690e+00 9.48669186e+00 8.22373671e+00 19 6.80882346e+00 -9.16841525e+00 9.07237115e+00 20 -6.64260634e+00 8.15849055e+00 8.46207665e+00 21 -1.24293364e+01 -1.49762945e+01 4.34625288e+00 22 2.33064755e+01 2.15841615e+01 1.72635935e+01 23 1.21812673e+01 -7.39593565e+00 7.20676570e+00 24 -7.97780231e+00 8.13168339e+00 8.49534450e+00 25 -1.14267259e+01 -6.52042399e+00 5.71012501e+00 26 -6.55273334e+00 1.84225821e+01 -3.84545171e+00 27 9.42523356e+00 -2.96087605e+01 1.11535080e+01 28 -2.49373132e+01 2.16865496e+01 8.44888698e+00 29 -5.01348740e+00 -8.00737061e+00 5.68585714e+00 30 9.28678073e+00 1.45595259e+01 3.86335812e+00 31 1.44980666e+01 -7.39796865e+00 1.05637647e+01 32 7.61938913e+00 1.58785239e+01 1.64908850e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 81.72794706389229 Forces: 1 -4.14383675e+00 -9.14143528e+00 -9.45256607e+00 2 -4.45266030e+00 6.28396490e+00 -9.56192445e+00 3 4.38365981e+00 -1.65623401e+01 -7.07411920e+00 4 -1.04069668e+01 6.74890862e+00 3.14907809e+00 5 -1.75363359e+00 -1.53625024e+01 -3.97830392e+00 6 1.03081229e+01 5.44449440e+00 -1.06311084e+01 7 5.74578330e+00 -2.49827755e+01 -1.74281722e+01 8 -9.58145013e+00 -8.82057408e+00 -2.35460528e+00 9 -9.50698550e+00 -7.47403510e+00 -1.52537789e+01 10 -8.15833036e+00 2.22153308e+01 -2.78277051e+01 11 -6.00347597e+00 -1.83447696e+01 2.37122987e+00 12 -1.21482154e+01 1.60139301e+01 2.28443951e+00 13 -2.23420773e+00 -7.32803992e+00 -3.22320619e+01 14 7.71531859e+00 1.04174293e+01 -7.25562347e+00 15 2.95497635e+01 -6.47554880e+00 5.09154657e+00 16 1.32094636e+01 2.12288592e+01 1.27994166e+01 17 -1.50968474e+01 -8.69393617e+00 -3.78681609e+00 18 4.42846690e+00 9.48669186e+00 8.22373671e+00 19 6.80882346e+00 -9.16841525e+00 9.07237115e+00 20 -6.64260634e+00 8.15849055e+00 8.46207665e+00 21 -1.24293364e+01 -1.49762945e+01 4.34625288e+00 22 2.33064755e+01 2.15841615e+01 1.72635935e+01 23 1.21812673e+01 -7.39593565e+00 7.20676570e+00 24 -7.97780231e+00 8.13168339e+00 8.49534450e+00 25 -1.14267259e+01 -6.52042399e+00 5.71012501e+00 26 -6.55273334e+00 1.84225821e+01 -3.84545171e+00 27 9.42523356e+00 -2.96087605e+01 1.11535080e+01 28 -2.49373132e+01 2.16865496e+01 8.44888698e+00 29 -5.01348740e+00 -8.00737061e+00 5.68585714e+00 30 9.28678073e+00 1.45595259e+01 3.86335812e+00 31 1.44980666e+01 -7.39796865e+00 1.05637647e+01 32 7.61938913e+00 1.58785239e+01 1.64908850e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ti (Configuration in file "config-F-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 83.57207614222605 Forces: 1 -3.58268401e+00 -4.22367279e+00 -4.66460369e+00 2 1.77922220e+00 -1.00931558e+01 -1.09694707e+01 3 -3.43247457e+00 -1.52318023e+01 -9.93766033e+00 4 -1.50089272e+01 8.38975319e-01 -2.54683855e+00 5 -7.04970993e-01 -6.03566451e+00 -7.33634725e+00 6 1.23839880e+01 -1.05220963e+01 -7.30434088e+00 7 8.98808643e+00 -1.21902881e+01 -9.34881233e+00 8 1.10428379e+01 -4.33780389e+00 -1.49188801e+01 9 -1.25008740e+01 1.63943967e+00 -7.40156109e+00 10 -1.68709769e-01 1.26659582e+01 -1.83304924e+01 11 -4.70655120e+00 -1.01112261e+01 1.00591148e+00 12 -1.86856017e+01 1.17464580e+01 5.95681762e+00 13 -8.05130258e+00 -1.58048444e+00 -2.15215929e+01 14 1.77668097e+01 2.44804732e+01 -1.93818703e+01 15 1.45766267e+01 -1.89233696e+01 1.35385612e+01 16 -3.01882749e+00 2.73175875e+01 4.96105508e+00 17 -9.04901838e+00 -7.39031130e+00 4.05975451e+00 18 -5.54306066e+00 5.68402917e+00 1.24162551e+01 19 1.61389241e+00 -2.99413574e+00 5.42724363e+00 20 -5.15621323e+00 -5.31931625e+00 8.87334582e+00 21 5.48331750e+00 -1.11658058e+01 1.18910309e+01 22 9.65226056e+00 4.84950994e+00 7.40016801e+00 23 3.25082394e+00 -7.24417158e+00 6.01255445e+00 24 -2.52146678e+00 -9.65519481e+00 1.77714968e+01 25 -1.68393778e+01 -3.55028936e+00 -8.02035096e+00 26 4.89215672e+00 2.98390792e+01 -1.39495485e+01 27 4.94262678e+00 -8.91553016e+00 3.22797517e+01 28 -8.85364906e+00 4.78081151e+00 8.66016596e+00 29 -1.31154480e+01 -1.02081035e+01 -1.50996572e+01 30 1.16613231e+01 1.80430482e+01 3.86131083e+00 31 2.06279122e+01 4.78745495e+00 1.74279656e+01 32 2.27727328e+00 1.30195973e+01 9.18863859e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ti (Configuration in file "config-T-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 83.57207614222605 Forces: 1 -3.58268401e+00 -4.22367279e+00 -4.66460369e+00 2 1.77922220e+00 -1.00931558e+01 -1.09694707e+01 3 -3.43247457e+00 -1.52318023e+01 -9.93766033e+00 4 -1.50089272e+01 8.38975319e-01 -2.54683855e+00 5 -7.04970993e-01 -6.03566451e+00 -7.33634725e+00 6 1.23839880e+01 -1.05220963e+01 -7.30434088e+00 7 8.98808643e+00 -1.21902881e+01 -9.34881233e+00 8 1.10428379e+01 -4.33780389e+00 -1.49188801e+01 9 -1.25008740e+01 1.63943967e+00 -7.40156109e+00 10 -1.68709769e-01 1.26659582e+01 -1.83304924e+01 11 -4.70655120e+00 -1.01112261e+01 1.00591148e+00 12 -1.86856017e+01 1.17464580e+01 5.95681762e+00 13 -8.05130258e+00 -1.58048444e+00 -2.15215929e+01 14 1.77668097e+01 2.44804732e+01 -1.93818703e+01 15 1.45766267e+01 -1.89233696e+01 1.35385612e+01 16 -3.01882749e+00 2.73175875e+01 4.96105508e+00 17 -9.04901838e+00 -7.39031130e+00 4.05975451e+00 18 -5.54306066e+00 5.68402917e+00 1.24162551e+01 19 1.61389241e+00 -2.99413574e+00 5.42724363e+00 20 -5.15621323e+00 -5.31931625e+00 8.87334582e+00 21 5.48331750e+00 -1.11658058e+01 1.18910309e+01 22 9.65226056e+00 4.84950994e+00 7.40016801e+00 23 3.25082394e+00 -7.24417158e+00 6.01255445e+00 24 -2.52146678e+00 -9.65519481e+00 1.77714968e+01 25 -1.68393778e+01 -3.55028936e+00 -8.02035096e+00 26 4.89215672e+00 2.98390792e+01 -1.39495485e+01 27 4.94262678e+00 -8.91553016e+00 3.22797517e+01 28 -8.85364906e+00 4.78081151e+00 8.66016596e+00 29 -1.31154480e+01 -1.02081035e+01 -1.50996572e+01 30 1.16613231e+01 1.80430482e+01 3.86131083e+00 31 2.06279122e+01 4.78745495e+00 1.74279656e+01 32 2.27727328e+00 1.30195973e+01 9.18863859e+00 MIXED STRUCTURE (pbc=False)-- Species = Al Ti (Configuration in file "config-F-AlTi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 286.523619001213 Forces: 1 -6.62750716e+01 -6.63032077e+01 -7.65719656e+00 2 7.29264972e+01 6.99163657e+01 -6.62980731e+01 3 9.10475154e+00 -3.72667980e+01 3.34193526e+01 4 -3.79566173e+01 9.19581224e+00 1.94115899e+01 5 8.37269213e+00 -1.97215098e+01 -2.59983671e+01 6 1.97698093e+01 -1.25490520e+00 -2.38775936e+01 7 4.01089460e+01 -2.43627975e+01 -1.71989515e+01 8 -7.57614411e+00 -2.37586623e+01 8.84906386e+00 9 -2.53645180e+01 8.26561601e+00 -1.14354819e+01 10 -1.16930402e+01 1.45261660e+01 -3.54156715e+01 11 -8.71087465e+00 -3.19907763e+01 -2.87131103e+01 12 -2.57698422e+01 4.29090125e+01 -1.45996057e+01 13 7.10745711e+00 -8.08743360e+00 -3.91761733e+01 14 8.01025867e+00 7.55978339e+00 -7.50456571e+00 15 2.28536749e+01 9.06813975e+00 5.69714842e-01 16 2.45578479e+01 7.14331220e+01 5.27464409e+00 17 -4.08056992e+01 -7.09412017e+01 -2.69593947e+01 18 1.10286535e+01 2.98996322e+01 -3.25629135e+01 19 2.93267011e+01 -4.97750207e+01 4.24325692e+01 20 -3.58054579e+01 5.37359756e+01 4.88383461e+01 21 -1.80718553e+01 -2.62633013e+01 -4.02465293e-01 22 4.29516795e+01 2.10221193e+01 -2.76059256e+01 23 1.35649796e+01 -1.83417418e+01 1.83429478e+01 24 -3.52379311e+01 9.89701338e+00 5.89601763e+01 25 -3.39060164e+01 -2.34820916e+01 2.60833580e+01 26 -4.65112312e+01 4.22732473e+01 -1.24077835e+01 27 -8.49461239e+00 -1.26433179e+01 1.86026114e+01 28 -9.87373851e+00 9.70127512e+00 9.38927766e+00 29 3.49146225e+01 -1.71670186e+01 3.61766638e+01 30 2.16377188e+01 1.08980770e+01 -9.22948821e+00 31 9.29906686e+00 2.78584379e+00 1.03013013e+01 32 3.65172936e+01 1.82725827e+01 5.03911442e+01 MIXED STRUCTURE (pbc=True)-- Species = Al Ti (Configuration in file "config-T-AlTi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 398.6396393787956 Forces: 1 -4.46201254e+01 -6.38162465e+01 7.55581777e+00 2 8.24150772e+01 7.04625593e+01 -3.75638822e+01 3 6.49492789e+00 -2.13142903e+01 3.44436674e+01 4 3.19774814e+01 2.31539726e+01 2.35736176e+01 5 3.99682664e+00 -2.38928150e+00 -2.18302388e+01 6 -2.79753605e+01 1.54782614e-01 -2.14608852e+01 7 -1.14377635e+01 -4.32359532e+01 -4.68248298e+00 8 -1.09578420e+01 -2.34133623e+01 8.29813116e+00 9 1.55317266e+01 9.90607579e+00 -2.09756371e+01 10 -5.93248156e+00 7.10441488e+00 -2.42841250e+01 11 -7.19943227e+00 -3.31302802e+01 -2.84092541e+01 12 -1.06148188e+01 3.56450060e+01 -9.37154657e+00 13 5.07431012e+00 -9.14985023e+00 -3.04113198e+01 14 1.88417114e+00 -7.39852508e+00 -8.17694284e-01 15 -2.77705760e+01 1.07234047e+01 1.20770177e+01 16 2.20618933e+01 5.47303849e+01 1.15503401e+01 17 -2.19049979e+01 -6.45169737e+01 -2.81036326e+01 18 1.23217646e+01 2.99077655e+01 -3.33506136e+01 19 3.34214675e+01 -4.42567219e+01 2.75177491e+01 20 -3.00413740e+01 6.62130899e+01 2.51526725e+01 21 -1.70419765e+01 -1.87562621e+01 -3.73975190e+00 22 3.07658392e+01 2.85605704e+01 -2.90615341e+01 23 -4.05233901e+00 -1.41382122e+01 9.87290643e+00 24 -3.65489954e+01 1.06029497e+01 5.22865711e+01 25 -1.72592737e+01 -1.96266456e+01 3.01482262e+01 26 -3.57226420e+01 2.65707807e+01 -8.97829250e+00 27 -9.28671608e+00 -1.55080203e+01 4.29863949e+00 28 8.55874902e+00 1.26098050e+01 6.72461183e+00 29 3.22741174e+01 -1.93236381e+01 2.95058493e+01 30 3.04474797e+00 -3.98866197e-01 -1.42812990e+01 31 -2.84131280e+00 -2.69936645e-01 -7.01346235e+00 32 3.13849275e+01 1.42975040e+01 4.13298346e+01 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.